USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0756 USER MOD Single : A 3 SER OG : rot -52:sc= 0.426 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.138 X(o=-0.14,f=-0.52) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -1.47 (180deg=-1.96) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 36 SER OG : rot 72:sc= 0.203 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 90:sc= -0.652 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.761 -29.639 10.887 1.00 0.00 N ATOM 2 CA GLY A 1 1.172 -30.420 9.815 1.00 0.00 C ATOM 3 C GLY A 1 -0.344 -30.403 9.851 1.00 0.00 C ATOM 4 O GLY A 1 -0.974 -31.387 10.237 1.00 0.00 O ATOM 0 H1 GLY A 1 2.798 -29.682 10.819 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.450 -28.650 10.807 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.458 -30.024 11.804 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.514 -30.031 8.856 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.523 -31.450 9.885 1.00 0.00 H new ATOM 8 N SER A 2 -0.931 -29.280 9.450 1.00 0.00 N ATOM 9 CA SER A 2 -2.382 -29.136 9.443 1.00 0.00 C ATOM 10 C SER A 2 -2.957 -29.496 8.077 1.00 0.00 C ATOM 11 O SER A 2 -3.904 -30.277 7.976 1.00 0.00 O ATOM 12 CB SER A 2 -2.776 -27.705 9.814 1.00 0.00 C ATOM 13 OG SER A 2 -2.216 -26.771 8.908 1.00 0.00 O ATOM 0 H SER A 2 -0.424 -28.457 9.126 1.00 0.00 H new ATOM 0 HA SER A 2 -2.794 -29.822 10.183 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.862 -27.612 9.813 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.438 -27.482 10.826 1.00 0.00 H new ATOM 0 HG SER A 2 -2.484 -25.864 9.166 1.00 0.00 H new ATOM 19 N SER A 3 -2.378 -28.920 7.028 1.00 0.00 N ATOM 20 CA SER A 3 -2.835 -29.177 5.667 1.00 0.00 C ATOM 21 C SER A 3 -4.291 -28.755 5.494 1.00 0.00 C ATOM 22 O SER A 3 -5.082 -29.458 4.868 1.00 0.00 O ATOM 23 CB SER A 3 -2.677 -30.659 5.324 1.00 0.00 C ATOM 24 OG SER A 3 -2.931 -30.895 3.950 1.00 0.00 O ATOM 0 H SER A 3 -1.592 -28.273 7.094 1.00 0.00 H new ATOM 0 HA SER A 3 -2.221 -28.587 4.987 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.668 -30.987 5.572 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.363 -31.251 5.931 1.00 0.00 H new ATOM 0 HG SER A 3 -3.796 -30.505 3.706 1.00 0.00 H new ATOM 30 N GLY A 4 -4.636 -27.599 6.054 1.00 0.00 N ATOM 31 CA GLY A 4 -5.996 -27.103 5.951 1.00 0.00 C ATOM 32 C GLY A 4 -6.530 -26.597 7.277 1.00 0.00 C ATOM 33 O GLY A 4 -6.578 -27.339 8.258 1.00 0.00 O ATOM 0 H GLY A 4 -3.999 -26.998 6.576 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.031 -26.298 5.217 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.643 -27.899 5.582 1.00 0.00 H new ATOM 37 N SER A 5 -6.931 -25.330 7.307 1.00 0.00 N ATOM 38 CA SER A 5 -7.460 -24.725 8.524 1.00 0.00 C ATOM 39 C SER A 5 -8.226 -23.445 8.205 1.00 0.00 C ATOM 40 O SER A 5 -8.141 -22.917 7.096 1.00 0.00 O ATOM 41 CB SER A 5 -6.324 -24.422 9.503 1.00 0.00 C ATOM 42 OG SER A 5 -5.292 -23.682 8.873 1.00 0.00 O ATOM 0 H SER A 5 -6.900 -24.703 6.503 1.00 0.00 H new ATOM 0 HA SER A 5 -8.148 -25.435 8.984 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.712 -23.860 10.353 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.919 -25.355 9.896 1.00 0.00 H new ATOM 0 HG SER A 5 -4.579 -23.499 9.520 1.00 0.00 H new ATOM 48 N SER A 6 -8.975 -22.951 9.185 1.00 0.00 N ATOM 49 CA SER A 6 -9.760 -21.735 9.009 1.00 0.00 C ATOM 50 C SER A 6 -8.986 -20.513 9.494 1.00 0.00 C ATOM 51 O SER A 6 -8.347 -20.545 10.544 1.00 0.00 O ATOM 52 CB SER A 6 -11.086 -21.845 9.765 1.00 0.00 C ATOM 53 OG SER A 6 -12.040 -20.929 9.257 1.00 0.00 O ATOM 0 H SER A 6 -9.055 -23.374 10.110 1.00 0.00 H new ATOM 0 HA SER A 6 -9.964 -21.615 7.945 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.472 -22.861 9.682 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.921 -21.652 10.825 1.00 0.00 H new ATOM 0 HG SER A 6 -12.879 -21.020 9.755 1.00 0.00 H new ATOM 59 N GLY A 7 -9.048 -19.435 8.718 1.00 0.00 N ATOM 60 CA GLY A 7 -8.348 -18.217 9.083 1.00 0.00 C ATOM 61 C GLY A 7 -7.813 -17.472 7.876 1.00 0.00 C ATOM 62 O GLY A 7 -6.673 -17.005 7.880 1.00 0.00 O ATOM 0 H GLY A 7 -9.570 -19.383 7.843 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.023 -17.566 9.638 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.522 -18.462 9.750 1.00 0.00 H new ATOM 66 N THR A 8 -8.636 -17.360 6.838 1.00 0.00 N ATOM 67 CA THR A 8 -8.238 -16.670 5.618 1.00 0.00 C ATOM 68 C THR A 8 -8.568 -15.183 5.695 1.00 0.00 C ATOM 69 O THR A 8 -9.644 -14.754 5.282 1.00 0.00 O ATOM 70 CB THR A 8 -8.927 -17.273 4.380 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.616 -18.667 4.277 1.00 0.00 O ATOM 72 CG2 THR A 8 -8.490 -16.556 3.113 1.00 0.00 C ATOM 0 H THR A 8 -9.583 -17.739 6.818 1.00 0.00 H new ATOM 0 HA THR A 8 -7.160 -16.796 5.522 1.00 0.00 H new ATOM 0 HB THR A 8 -10.004 -17.148 4.495 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.059 -19.044 3.488 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.990 -17.000 2.253 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.755 -15.501 3.182 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.411 -16.652 2.994 1.00 0.00 H new ATOM 80 N GLY A 9 -7.633 -14.401 6.226 1.00 0.00 N ATOM 81 CA GLY A 9 -7.843 -12.970 6.347 1.00 0.00 C ATOM 82 C GLY A 9 -6.756 -12.164 5.664 1.00 0.00 C ATOM 83 O GLY A 9 -5.570 -12.366 5.925 1.00 0.00 O ATOM 0 H GLY A 9 -6.734 -14.733 6.575 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.809 -12.710 5.915 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.883 -12.700 7.402 1.00 0.00 H new ATOM 87 N GLU A 10 -7.160 -11.251 4.787 1.00 0.00 N ATOM 88 CA GLU A 10 -6.210 -10.414 4.064 1.00 0.00 C ATOM 89 C GLU A 10 -6.784 -9.020 3.825 1.00 0.00 C ATOM 90 O GLU A 10 -7.956 -8.870 3.479 1.00 0.00 O ATOM 91 CB GLU A 10 -5.841 -11.061 2.727 1.00 0.00 C ATOM 92 CG GLU A 10 -7.034 -11.294 1.814 1.00 0.00 C ATOM 93 CD GLU A 10 -7.438 -10.047 1.054 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.540 -9.339 0.552 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.655 -9.778 0.961 1.00 0.00 O ATOM 0 H GLU A 10 -8.138 -11.072 4.560 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.312 -10.319 4.674 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.119 -10.427 2.213 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.348 -12.014 2.918 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.795 -12.086 1.104 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.879 -11.643 2.408 1.00 0.00 H new ATOM 102 N LYS A 11 -5.950 -8.003 4.014 1.00 0.00 N ATOM 103 CA LYS A 11 -6.372 -6.621 3.820 1.00 0.00 C ATOM 104 C LYS A 11 -6.720 -6.359 2.358 1.00 0.00 C ATOM 105 O LYS A 11 -6.126 -6.928 1.442 1.00 0.00 O ATOM 106 CB LYS A 11 -5.269 -5.662 4.272 1.00 0.00 C ATOM 107 CG LYS A 11 -5.159 -5.530 5.781 1.00 0.00 C ATOM 108 CD LYS A 11 -3.769 -5.084 6.203 1.00 0.00 C ATOM 109 CE LYS A 11 -3.512 -5.376 7.673 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.975 -6.749 7.880 1.00 0.00 N ATOM 0 H LYS A 11 -4.977 -8.110 4.302 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.263 -6.451 4.424 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.314 -6.007 3.875 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.456 -4.678 3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.897 -4.812 6.139 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.393 -6.486 6.249 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.022 -5.593 5.594 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.657 -4.016 6.018 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.806 -4.646 8.070 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.440 -5.260 8.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.813 -6.909 8.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.659 -7.447 7.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.077 -6.852 7.366 1.00 0.00 H new ATOM 124 N PRO A 12 -7.705 -5.477 2.132 1.00 0.00 N ATOM 125 CA PRO A 12 -8.152 -5.118 0.783 1.00 0.00 C ATOM 126 C PRO A 12 -7.112 -4.300 0.026 1.00 0.00 C ATOM 127 O PRO A 12 -6.907 -4.494 -1.173 1.00 0.00 O ATOM 128 CB PRO A 12 -9.409 -4.282 1.037 1.00 0.00 C ATOM 129 CG PRO A 12 -9.221 -3.721 2.404 1.00 0.00 C ATOM 130 CD PRO A 12 -8.456 -4.761 3.176 1.00 0.00 C ATOM 0 HA PRO A 12 -8.326 -5.998 0.164 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.514 -3.490 0.295 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.309 -4.894 0.980 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.672 -2.780 2.368 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.181 -3.512 2.876 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.790 -4.307 3.910 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.123 -5.429 3.721 1.00 0.00 H new ATOM 138 N TYR A 13 -6.457 -3.385 0.732 1.00 0.00 N ATOM 139 CA TYR A 13 -5.438 -2.536 0.125 1.00 0.00 C ATOM 140 C TYR A 13 -4.070 -3.208 0.172 1.00 0.00 C ATOM 141 O TYR A 13 -3.631 -3.676 1.222 1.00 0.00 O ATOM 142 CB TYR A 13 -5.380 -1.184 0.840 1.00 0.00 C ATOM 143 CG TYR A 13 -6.729 -0.518 0.987 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.219 0.329 0.001 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.515 -0.738 2.112 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.451 0.940 0.132 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.749 -0.132 2.251 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.212 0.706 1.259 1.00 0.00 C ATOM 149 OH TYR A 13 -10.440 1.312 1.392 1.00 0.00 O ATOM 0 H TYR A 13 -6.613 -3.212 1.725 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.708 -2.377 -0.919 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.944 -1.324 1.829 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.714 -0.520 0.289 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.627 0.513 -0.883 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.155 -1.394 2.891 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.816 1.597 -0.643 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.347 -0.314 3.132 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.848 1.042 2.241 1.00 0.00 H new ATOM 159 N ASN A 14 -3.400 -3.251 -0.975 1.00 0.00 N ATOM 160 CA ASN A 14 -2.080 -3.866 -1.066 1.00 0.00 C ATOM 161 C ASN A 14 -1.207 -3.131 -2.079 1.00 0.00 C ATOM 162 O ASN A 14 -1.530 -3.070 -3.265 1.00 0.00 O ATOM 163 CB ASN A 14 -2.207 -5.339 -1.459 1.00 0.00 C ATOM 164 CG ASN A 14 -3.051 -5.535 -2.704 1.00 0.00 C ATOM 165 OD1 ASN A 14 -4.274 -5.398 -2.667 1.00 0.00 O ATOM 166 ND2 ASN A 14 -2.399 -5.857 -3.816 1.00 0.00 N ATOM 0 H ASN A 14 -3.749 -2.868 -1.854 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.606 -3.798 -0.087 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.213 -5.754 -1.628 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.649 -5.896 -0.633 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.913 -6.001 -4.685 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.384 -5.960 -3.801 1.00 0.00 H new ATOM 173 N CYS A 15 -0.098 -2.575 -1.603 1.00 0.00 N ATOM 174 CA CYS A 15 0.823 -1.845 -2.465 1.00 0.00 C ATOM 175 C CYS A 15 1.452 -2.773 -3.499 1.00 0.00 C ATOM 176 O CYS A 15 1.677 -3.955 -3.235 1.00 0.00 O ATOM 177 CB CYS A 15 1.918 -1.178 -1.628 1.00 0.00 C ATOM 178 SG CYS A 15 3.120 -0.219 -2.605 1.00 0.00 S ATOM 0 H CYS A 15 0.185 -2.616 -0.624 1.00 0.00 H new ATOM 0 HA CYS A 15 0.257 -1.076 -2.990 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.451 -0.518 -0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.451 -1.946 -1.068 1.00 0.00 H new ATOM 183 N LYS A 16 1.736 -2.231 -4.678 1.00 0.00 N ATOM 184 CA LYS A 16 2.341 -3.008 -5.753 1.00 0.00 C ATOM 185 C LYS A 16 3.819 -2.666 -5.907 1.00 0.00 C ATOM 186 O LYS A 16 4.609 -3.485 -6.375 1.00 0.00 O ATOM 187 CB LYS A 16 1.607 -2.750 -7.072 1.00 0.00 C ATOM 188 CG LYS A 16 2.254 -3.425 -8.269 1.00 0.00 C ATOM 189 CD LYS A 16 2.102 -4.935 -8.208 1.00 0.00 C ATOM 190 CE LYS A 16 2.098 -5.552 -9.598 1.00 0.00 C ATOM 191 NZ LYS A 16 1.439 -6.887 -9.611 1.00 0.00 N ATOM 0 H LYS A 16 1.557 -1.255 -4.914 1.00 0.00 H new ATOM 0 HA LYS A 16 2.255 -4.064 -5.496 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.579 -3.099 -6.980 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.564 -1.676 -7.250 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.802 -3.050 -9.187 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.312 -3.166 -8.306 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.917 -5.360 -7.622 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.175 -5.188 -7.694 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.582 -4.886 -10.289 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.123 -5.650 -9.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.457 -7.274 -10.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.946 -7.531 -8.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.453 -6.790 -9.295 1.00 0.00 H new ATOM 205 N GLU A 17 4.186 -1.451 -5.508 1.00 0.00 N ATOM 206 CA GLU A 17 5.570 -1.003 -5.602 1.00 0.00 C ATOM 207 C GLU A 17 6.503 -1.963 -4.870 1.00 0.00 C ATOM 208 O GLU A 17 7.411 -2.541 -5.468 1.00 0.00 O ATOM 209 CB GLU A 17 5.713 0.406 -5.023 1.00 0.00 C ATOM 210 CG GLU A 17 5.295 1.505 -5.985 1.00 0.00 C ATOM 211 CD GLU A 17 6.359 1.806 -7.024 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.552 1.575 -6.734 1.00 0.00 O ATOM 213 OE2 GLU A 17 5.999 2.273 -8.124 1.00 0.00 O ATOM 0 H GLU A 17 3.544 -0.761 -5.117 1.00 0.00 H new ATOM 0 HA GLU A 17 5.849 -0.985 -6.656 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.112 0.480 -4.117 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.751 0.566 -4.731 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.374 1.211 -6.488 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.075 2.412 -5.422 1.00 0.00 H new ATOM 220 N CYS A 18 6.274 -2.126 -3.571 1.00 0.00 N ATOM 221 CA CYS A 18 7.094 -3.014 -2.755 1.00 0.00 C ATOM 222 C CYS A 18 6.367 -4.328 -2.483 1.00 0.00 C ATOM 223 O CYS A 18 6.973 -5.398 -2.489 1.00 0.00 O ATOM 224 CB CYS A 18 7.457 -2.336 -1.433 1.00 0.00 C ATOM 225 SG CYS A 18 6.023 -1.703 -0.503 1.00 0.00 S ATOM 0 H CYS A 18 5.527 -1.655 -3.061 1.00 0.00 H new ATOM 0 HA CYS A 18 8.009 -3.232 -3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.996 -3.048 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.138 -1.510 -1.636 1.00 0.00 H new ATOM 230 N GLY A 19 5.062 -4.237 -2.244 1.00 0.00 N ATOM 231 CA GLY A 19 4.273 -5.425 -1.972 1.00 0.00 C ATOM 232 C GLY A 19 3.813 -5.498 -0.530 1.00 0.00 C ATOM 233 O GLY A 19 3.867 -6.558 0.094 1.00 0.00 O ATOM 0 H GLY A 19 4.537 -3.362 -2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.403 -5.438 -2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.863 -6.311 -2.207 1.00 0.00 H new ATOM 237 N LYS A 20 3.359 -4.369 0.002 1.00 0.00 N ATOM 238 CA LYS A 20 2.887 -4.307 1.381 1.00 0.00 C ATOM 239 C LYS A 20 1.364 -4.356 1.437 1.00 0.00 C ATOM 240 O LYS A 20 0.699 -4.471 0.408 1.00 0.00 O ATOM 241 CB LYS A 20 3.393 -3.032 2.059 1.00 0.00 C ATOM 242 CG LYS A 20 4.806 -3.151 2.602 1.00 0.00 C ATOM 243 CD LYS A 20 5.117 -2.043 3.594 1.00 0.00 C ATOM 244 CE LYS A 20 4.725 -2.436 5.010 1.00 0.00 C ATOM 245 NZ LYS A 20 3.261 -2.676 5.134 1.00 0.00 N ATOM 0 H LYS A 20 3.308 -3.483 -0.501 1.00 0.00 H new ATOM 0 HA LYS A 20 3.281 -5.173 1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.356 -2.211 1.343 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.719 -2.773 2.876 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.930 -4.120 3.086 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.518 -3.113 1.778 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.182 -1.812 3.561 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.585 -1.136 3.307 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.266 -3.337 5.300 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.024 -1.648 5.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.981 -2.606 6.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.744 -1.964 4.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.033 -3.626 4.777 1.00 0.00 H new ATOM 259 N SER A 21 0.817 -4.266 2.645 1.00 0.00 N ATOM 260 CA SER A 21 -0.628 -4.302 2.835 1.00 0.00 C ATOM 261 C SER A 21 -1.089 -3.145 3.717 1.00 0.00 C ATOM 262 O SER A 21 -0.284 -2.508 4.397 1.00 0.00 O ATOM 263 CB SER A 21 -1.048 -5.633 3.461 1.00 0.00 C ATOM 264 OG SER A 21 -0.354 -5.868 4.674 1.00 0.00 O ATOM 0 H SER A 21 1.353 -4.168 3.507 1.00 0.00 H new ATOM 0 HA SER A 21 -1.101 -4.202 1.858 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.122 -5.628 3.648 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.850 -6.446 2.762 1.00 0.00 H new ATOM 0 HG SER A 21 -0.642 -6.724 5.055 1.00 0.00 H new ATOM 270 N PHE A 22 -2.390 -2.877 3.698 1.00 0.00 N ATOM 271 CA PHE A 22 -2.960 -1.797 4.494 1.00 0.00 C ATOM 272 C PHE A 22 -4.456 -2.009 4.709 1.00 0.00 C ATOM 273 O PHE A 22 -5.173 -2.416 3.795 1.00 0.00 O ATOM 274 CB PHE A 22 -2.718 -0.449 3.811 1.00 0.00 C ATOM 275 CG PHE A 22 -1.265 -0.139 3.594 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.578 -0.691 2.524 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.586 0.703 4.459 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.760 -0.408 2.323 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.752 0.990 4.263 1.00 0.00 C ATOM 280 CZ PHE A 22 1.426 0.434 3.193 1.00 0.00 C ATOM 0 H PHE A 22 -3.070 -3.393 3.140 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.468 -1.798 5.466 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.230 -0.441 2.849 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.163 0.341 4.416 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.094 -1.349 1.840 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.108 1.141 5.297 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.285 -0.845 1.486 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.270 1.648 4.945 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.471 0.657 3.037 1.00 0.00 H new ATOM 290 N ARG A 23 -4.919 -1.732 5.923 1.00 0.00 N ATOM 291 CA ARG A 23 -6.328 -1.894 6.260 1.00 0.00 C ATOM 292 C ARG A 23 -7.167 -0.784 5.635 1.00 0.00 C ATOM 293 O ARG A 23 -8.196 -1.045 5.011 1.00 0.00 O ATOM 294 CB ARG A 23 -6.515 -1.898 7.778 1.00 0.00 C ATOM 295 CG ARG A 23 -5.797 -3.040 8.478 1.00 0.00 C ATOM 296 CD ARG A 23 -5.590 -2.747 9.955 1.00 0.00 C ATOM 297 NE ARG A 23 -4.532 -3.570 10.534 1.00 0.00 N ATOM 298 CZ ARG A 23 -3.868 -3.245 11.637 1.00 0.00 C ATOM 299 NH1 ARG A 23 -4.151 -2.119 12.278 1.00 0.00 N ATOM 300 NH2 ARG A 23 -2.918 -4.046 12.102 1.00 0.00 N ATOM 0 H ARG A 23 -4.338 -1.394 6.690 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.664 -2.850 5.858 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.155 -0.952 8.182 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.580 -1.957 8.004 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.375 -3.957 8.366 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.832 -3.211 8.001 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.341 -1.694 10.084 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.521 -2.923 10.493 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.290 -4.443 10.065 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.880 -1.500 11.924 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.639 -1.872 13.125 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.697 -4.913 11.612 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.409 -3.795 12.949 1.00 0.00 H new ATOM 314 N TRP A 24 -6.722 0.455 5.809 1.00 0.00 N ATOM 315 CA TRP A 24 -7.433 1.606 5.263 1.00 0.00 C ATOM 316 C TRP A 24 -6.706 2.167 4.046 1.00 0.00 C ATOM 317 O TRP A 24 -5.526 1.889 3.832 1.00 0.00 O ATOM 318 CB TRP A 24 -7.581 2.693 6.329 1.00 0.00 C ATOM 319 CG TRP A 24 -8.803 2.526 7.181 1.00 0.00 C ATOM 320 CD1 TRP A 24 -8.854 2.507 8.546 1.00 0.00 C ATOM 321 CD2 TRP A 24 -10.149 2.351 6.725 1.00 0.00 C ATOM 322 NE1 TRP A 24 -10.151 2.332 8.965 1.00 0.00 N ATOM 323 CE2 TRP A 24 -10.964 2.235 7.867 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.744 2.285 5.462 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -12.342 2.054 7.782 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.112 2.105 5.380 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.899 1.992 6.534 1.00 0.00 C ATOM 0 H TRP A 24 -5.873 0.689 6.323 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.424 1.275 4.951 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.698 2.688 6.968 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.617 3.667 5.842 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -8.001 2.614 9.199 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -10.458 2.282 9.936 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.146 2.373 4.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.950 1.966 8.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.583 2.050 4.409 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.966 1.853 6.436 1.00 0.00 H new ATOM 338 N ALA A 25 -7.417 2.960 3.250 1.00 0.00 N ATOM 339 CA ALA A 25 -6.839 3.561 2.055 1.00 0.00 C ATOM 340 C ALA A 25 -5.771 4.587 2.420 1.00 0.00 C ATOM 341 O ALA A 25 -4.612 4.457 2.027 1.00 0.00 O ATOM 342 CB ALA A 25 -7.926 4.207 1.210 1.00 0.00 C ATOM 0 H ALA A 25 -8.395 3.201 3.412 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.364 2.770 1.474 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.479 4.652 0.321 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.652 3.451 0.912 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.426 4.982 1.791 1.00 0.00 H new ATOM 348 N SER A 26 -6.169 5.608 3.173 1.00 0.00 N ATOM 349 CA SER A 26 -5.247 6.658 3.586 1.00 0.00 C ATOM 350 C SER A 26 -3.926 6.064 4.067 1.00 0.00 C ATOM 351 O SER A 26 -2.850 6.534 3.696 1.00 0.00 O ATOM 352 CB SER A 26 -5.871 7.507 4.696 1.00 0.00 C ATOM 353 OG SER A 26 -6.282 6.699 5.786 1.00 0.00 O ATOM 0 H SER A 26 -7.124 5.730 3.509 1.00 0.00 H new ATOM 0 HA SER A 26 -5.047 7.292 2.722 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.150 8.248 5.040 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.727 8.054 4.302 1.00 0.00 H new ATOM 0 HG SER A 26 -6.676 7.265 6.483 1.00 0.00 H new ATOM 359 N CYS A 27 -4.018 5.029 4.895 1.00 0.00 N ATOM 360 CA CYS A 27 -2.831 4.370 5.428 1.00 0.00 C ATOM 361 C CYS A 27 -1.864 4.000 4.307 1.00 0.00 C ATOM 362 O CYS A 27 -0.648 4.120 4.457 1.00 0.00 O ATOM 363 CB CYS A 27 -3.226 3.117 6.211 1.00 0.00 C ATOM 364 SG CYS A 27 -3.537 3.412 7.967 1.00 0.00 S ATOM 0 H CYS A 27 -4.901 4.629 5.211 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.330 5.067 6.100 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.121 2.688 5.761 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.433 2.375 6.113 1.00 0.00 H new ATOM 0 HG CYS A 27 -3.866 2.294 8.543 1.00 0.00 H new ATOM 370 N LEU A 28 -2.413 3.549 3.185 1.00 0.00 N ATOM 371 CA LEU A 28 -1.600 3.159 2.038 1.00 0.00 C ATOM 372 C LEU A 28 -1.163 4.383 1.240 1.00 0.00 C ATOM 373 O LEU A 28 0.010 4.524 0.891 1.00 0.00 O ATOM 374 CB LEU A 28 -2.380 2.200 1.137 1.00 0.00 C ATOM 375 CG LEU A 28 -1.871 2.065 -0.299 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.459 1.500 -0.314 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.808 1.187 -1.116 1.00 0.00 C ATOM 0 H LEU A 28 -3.418 3.444 3.045 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.709 2.653 2.410 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.372 1.212 1.598 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.419 2.528 1.104 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.848 3.057 -0.751 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.114 1.411 -1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.206 2.167 0.235 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.456 0.517 0.156 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.431 1.102 -2.135 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.863 0.196 -0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.802 1.634 -1.133 1.00 0.00 H new ATOM 389 N LEU A 29 -2.112 5.267 0.955 1.00 0.00 N ATOM 390 CA LEU A 29 -1.825 6.482 0.199 1.00 0.00 C ATOM 391 C LEU A 29 -0.641 7.231 0.802 1.00 0.00 C ATOM 392 O LEU A 29 0.155 7.835 0.084 1.00 0.00 O ATOM 393 CB LEU A 29 -3.056 7.390 0.169 1.00 0.00 C ATOM 394 CG LEU A 29 -2.795 8.862 -0.150 1.00 0.00 C ATOM 395 CD1 LEU A 29 -2.446 9.037 -1.619 1.00 0.00 C ATOM 396 CD2 LEU A 29 -4.006 9.710 0.216 1.00 0.00 C ATOM 0 H LEU A 29 -3.087 5.166 1.236 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.568 6.194 -0.821 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.755 6.997 -0.569 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.550 7.331 1.139 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.946 9.197 0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.264 10.091 -1.827 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.550 8.461 -1.851 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.274 8.684 -2.234 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.802 10.755 -0.018 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.872 9.373 -0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.211 9.610 1.282 1.00 0.00 H new ATOM 408 N LYS A 30 -0.530 7.184 2.125 1.00 0.00 N ATOM 409 CA LYS A 30 0.559 7.855 2.826 1.00 0.00 C ATOM 410 C LYS A 30 1.890 7.161 2.554 1.00 0.00 C ATOM 411 O LYS A 30 2.909 7.816 2.334 1.00 0.00 O ATOM 412 CB LYS A 30 0.284 7.882 4.331 1.00 0.00 C ATOM 413 CG LYS A 30 1.177 8.845 5.095 1.00 0.00 C ATOM 414 CD LYS A 30 0.650 9.101 6.496 1.00 0.00 C ATOM 415 CE LYS A 30 1.193 8.087 7.491 1.00 0.00 C ATOM 416 NZ LYS A 30 0.605 8.270 8.847 1.00 0.00 N ATOM 0 H LYS A 30 -1.181 6.688 2.734 1.00 0.00 H new ATOM 0 HA LYS A 30 0.620 8.878 2.456 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.758 8.156 4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.417 6.878 4.734 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.186 8.438 5.154 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.245 9.788 4.553 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.928 10.107 6.812 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.439 9.058 6.489 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.979 7.079 7.136 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.277 8.181 7.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.001 7.560 9.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.831 9.223 9.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.427 8.155 8.796 1.00 0.00 H new ATOM 430 N HIS A 31 1.874 5.832 2.569 1.00 0.00 N ATOM 431 CA HIS A 31 3.079 5.050 2.321 1.00 0.00 C ATOM 432 C HIS A 31 3.574 5.251 0.892 1.00 0.00 C ATOM 433 O HIS A 31 4.773 5.175 0.624 1.00 0.00 O ATOM 434 CB HIS A 31 2.812 3.566 2.576 1.00 0.00 C ATOM 435 CG HIS A 31 3.717 2.653 1.808 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.044 2.462 2.132 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.479 1.875 0.727 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.583 1.607 1.281 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.654 1.235 0.419 1.00 0.00 N ATOM 0 H HIS A 31 1.039 5.274 2.750 1.00 0.00 H new ATOM 0 HA HIS A 31 3.853 5.396 3.007 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.924 3.363 3.641 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.778 3.342 2.316 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.533 2.910 2.907 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.539 1.776 0.204 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.609 1.270 1.289 1.00 0.00 H new ATOM 447 N GLN A 32 2.642 5.506 -0.021 1.00 0.00 N ATOM 448 CA GLN A 32 2.984 5.717 -1.423 1.00 0.00 C ATOM 449 C GLN A 32 4.005 6.840 -1.571 1.00 0.00 C ATOM 450 O GLN A 32 4.618 6.999 -2.627 1.00 0.00 O ATOM 451 CB GLN A 32 1.728 6.043 -2.233 1.00 0.00 C ATOM 452 CG GLN A 32 0.898 4.819 -2.586 1.00 0.00 C ATOM 453 CD GLN A 32 -0.127 5.102 -3.667 1.00 0.00 C ATOM 454 OE1 GLN A 32 0.216 5.546 -4.763 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.394 4.845 -3.364 1.00 0.00 N ATOM 0 H GLN A 32 1.645 5.571 0.185 1.00 0.00 H new ATOM 0 HA GLN A 32 3.425 4.797 -1.806 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.110 6.739 -1.666 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.020 6.551 -3.152 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.560 4.019 -2.918 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.388 4.460 -1.692 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.634 4.477 -2.443 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.128 5.015 -4.052 1.00 0.00 H new ATOM 464 N ARG A 33 4.183 7.616 -0.507 1.00 0.00 N ATOM 465 CA ARG A 33 5.128 8.726 -0.520 1.00 0.00 C ATOM 466 C ARG A 33 6.555 8.222 -0.714 1.00 0.00 C ATOM 467 O ARG A 33 7.401 8.919 -1.275 1.00 0.00 O ATOM 468 CB ARG A 33 5.030 9.523 0.782 1.00 0.00 C ATOM 469 CG ARG A 33 3.918 10.559 0.779 1.00 0.00 C ATOM 470 CD ARG A 33 4.074 11.547 1.925 1.00 0.00 C ATOM 471 NE ARG A 33 5.167 12.487 1.692 1.00 0.00 N ATOM 472 CZ ARG A 33 5.582 13.369 2.595 1.00 0.00 C ATOM 473 NH1 ARG A 33 4.998 13.430 3.784 1.00 0.00 N ATOM 474 NH2 ARG A 33 6.583 14.192 2.309 1.00 0.00 N ATOM 0 H ARG A 33 3.685 7.496 0.375 1.00 0.00 H new ATOM 0 HA ARG A 33 4.874 9.377 -1.356 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.869 8.832 1.610 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.981 10.023 0.964 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.922 11.096 -0.169 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.953 10.059 0.857 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.143 12.099 2.057 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.256 11.002 2.851 1.00 0.00 H new ATOM 0 HE ARG A 33 5.637 12.465 0.787 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.228 12.799 4.007 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.318 14.108 4.475 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.034 14.148 1.395 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.901 14.869 3.003 1.00 0.00 H new ATOM 488 N VAL A 34 6.817 7.005 -0.245 1.00 0.00 N ATOM 489 CA VAL A 34 8.141 6.407 -0.367 1.00 0.00 C ATOM 490 C VAL A 34 8.448 6.042 -1.815 1.00 0.00 C ATOM 491 O VAL A 34 9.606 6.034 -2.232 1.00 0.00 O ATOM 492 CB VAL A 34 8.269 5.146 0.507 1.00 0.00 C ATOM 493 CG1 VAL A 34 8.045 5.486 1.973 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.293 4.075 0.044 1.00 0.00 C ATOM 0 H VAL A 34 6.129 6.415 0.223 1.00 0.00 H new ATOM 0 HA VAL A 34 8.858 7.153 -0.024 1.00 0.00 H new ATOM 0 HB VAL A 34 9.280 4.753 0.401 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.139 4.582 2.575 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.788 6.216 2.295 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.047 5.904 2.101 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.398 3.191 0.673 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.274 4.455 0.118 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.507 3.811 -0.992 1.00 0.00 H new ATOM 504 N HIS A 35 7.402 5.741 -2.578 1.00 0.00 N ATOM 505 CA HIS A 35 7.559 5.375 -3.982 1.00 0.00 C ATOM 506 C HIS A 35 7.420 6.600 -4.881 1.00 0.00 C ATOM 507 O HIS A 35 7.098 6.481 -6.063 1.00 0.00 O ATOM 508 CB HIS A 35 6.525 4.320 -4.375 1.00 0.00 C ATOM 509 CG HIS A 35 6.568 3.091 -3.519 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.686 2.292 -3.405 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.623 2.528 -2.731 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.426 1.289 -2.586 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.180 1.409 -2.163 1.00 0.00 N ATOM 0 H HIS A 35 6.437 5.743 -2.248 1.00 0.00 H new ATOM 0 HA HIS A 35 8.558 4.960 -4.114 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.529 4.759 -4.316 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.686 4.035 -5.415 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.575 2.451 -3.879 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.618 2.891 -2.577 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.115 0.504 -2.309 1.00 0.00 H new ATOM 521 N SER A 36 7.665 7.776 -4.312 1.00 0.00 N ATOM 522 CA SER A 36 7.563 9.023 -5.061 1.00 0.00 C ATOM 523 C SER A 36 8.927 9.693 -5.189 1.00 0.00 C ATOM 524 O SER A 36 9.300 10.168 -6.261 1.00 0.00 O ATOM 525 CB SER A 36 6.577 9.974 -4.378 1.00 0.00 C ATOM 526 OG SER A 36 5.256 9.465 -4.434 1.00 0.00 O ATOM 0 H SER A 36 7.935 7.891 -3.335 1.00 0.00 H new ATOM 0 HA SER A 36 7.198 8.788 -6.061 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.870 10.121 -3.338 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.615 10.950 -4.861 1.00 0.00 H new ATOM 0 HG SER A 36 5.176 8.697 -3.831 1.00 0.00 H new ATOM 532 N GLY A 37 9.669 9.728 -4.086 1.00 0.00 N ATOM 533 CA GLY A 37 10.984 10.342 -4.095 1.00 0.00 C ATOM 534 C GLY A 37 12.063 9.407 -3.586 1.00 0.00 C ATOM 535 O GLY A 37 12.020 8.966 -2.439 1.00 0.00 O ATOM 0 H GLY A 37 9.383 9.342 -3.186 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.228 10.656 -5.110 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.966 11.241 -3.479 1.00 0.00 H new ATOM 539 N GLU A 38 13.034 9.104 -4.443 1.00 0.00 N ATOM 540 CA GLU A 38 14.127 8.213 -4.073 1.00 0.00 C ATOM 541 C GLU A 38 14.949 8.806 -2.932 1.00 0.00 C ATOM 542 O GLU A 38 15.111 10.022 -2.835 1.00 0.00 O ATOM 543 CB GLU A 38 15.028 7.948 -5.281 1.00 0.00 C ATOM 544 CG GLU A 38 14.512 6.849 -6.196 1.00 0.00 C ATOM 545 CD GLU A 38 15.292 6.755 -7.493 1.00 0.00 C ATOM 546 OE1 GLU A 38 16.453 6.295 -7.454 1.00 0.00 O ATOM 547 OE2 GLU A 38 14.744 7.143 -8.545 1.00 0.00 O ATOM 0 H GLU A 38 13.085 9.462 -5.397 1.00 0.00 H new ATOM 0 HA GLU A 38 13.696 7.270 -3.736 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.131 8.869 -5.855 1.00 0.00 H new ATOM 0 HB3 GLU A 38 16.024 7.678 -4.929 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.565 5.893 -5.675 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.461 7.032 -6.421 1.00 0.00 H new ATOM 554 N LYS A 39 15.466 7.937 -2.070 1.00 0.00 N ATOM 555 CA LYS A 39 16.272 8.371 -0.936 1.00 0.00 C ATOM 556 C LYS A 39 17.727 7.946 -1.107 1.00 0.00 C ATOM 557 O LYS A 39 18.028 6.878 -1.641 1.00 0.00 O ATOM 558 CB LYS A 39 15.711 7.794 0.366 1.00 0.00 C ATOM 559 CG LYS A 39 14.461 8.505 0.857 1.00 0.00 C ATOM 560 CD LYS A 39 14.179 8.192 2.317 1.00 0.00 C ATOM 561 CE LYS A 39 15.137 8.931 3.239 1.00 0.00 C ATOM 562 NZ LYS A 39 14.908 8.584 4.669 1.00 0.00 N ATOM 0 H LYS A 39 15.341 6.927 -2.136 1.00 0.00 H new ATOM 0 HA LYS A 39 16.233 9.459 -0.891 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.484 6.738 0.218 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.478 7.850 1.139 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.580 9.581 0.731 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.608 8.205 0.248 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.153 8.469 2.558 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.267 7.118 2.484 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.164 8.688 2.966 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.017 10.006 3.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.580 9.108 5.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.936 8.839 4.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.048 7.562 4.805 1.00 0.00 H new ATOM 576 N PRO A 40 18.652 8.798 -0.642 1.00 0.00 N ATOM 577 CA PRO A 40 20.091 8.530 -0.731 1.00 0.00 C ATOM 578 C PRO A 40 20.528 7.398 0.193 1.00 0.00 C ATOM 579 O PRO A 40 20.872 7.628 1.352 1.00 0.00 O ATOM 580 CB PRO A 40 20.726 9.852 -0.293 1.00 0.00 C ATOM 581 CG PRO A 40 19.698 10.498 0.570 1.00 0.00 C ATOM 582 CD PRO A 40 18.366 10.088 0.006 1.00 0.00 C ATOM 0 HA PRO A 40 20.385 8.211 -1.731 1.00 0.00 H new ATOM 0 HB2 PRO A 40 21.653 9.684 0.254 1.00 0.00 H new ATOM 0 HB3 PRO A 40 20.972 10.477 -1.152 1.00 0.00 H new ATOM 0 HG2 PRO A 40 19.799 10.175 1.606 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.808 11.582 0.562 1.00 0.00 H new ATOM 0 HD2 PRO A 40 17.613 9.987 0.787 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.989 10.821 -0.707 1.00 0.00 H new ATOM 590 N SER A 41 20.512 6.176 -0.328 1.00 0.00 N ATOM 591 CA SER A 41 20.904 5.007 0.451 1.00 0.00 C ATOM 592 C SER A 41 21.824 4.098 -0.358 1.00 0.00 C ATOM 593 O SER A 41 21.366 3.189 -1.050 1.00 0.00 O ATOM 594 CB SER A 41 19.666 4.229 0.901 1.00 0.00 C ATOM 595 OG SER A 41 19.062 4.839 2.028 1.00 0.00 O ATOM 0 H SER A 41 20.232 5.969 -1.287 1.00 0.00 H new ATOM 0 HA SER A 41 21.446 5.353 1.331 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.948 4.178 0.083 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.945 3.204 1.145 1.00 0.00 H new ATOM 0 HG SER A 41 18.272 4.324 2.295 1.00 0.00 H new ATOM 601 N GLY A 42 23.126 4.350 -0.265 1.00 0.00 N ATOM 602 CA GLY A 42 24.091 3.546 -0.993 1.00 0.00 C ATOM 603 C GLY A 42 25.395 4.282 -1.233 1.00 0.00 C ATOM 604 O GLY A 42 26.306 4.261 -0.405 1.00 0.00 O ATOM 0 H GLY A 42 23.530 5.096 0.301 1.00 0.00 H new ATOM 0 HA2 GLY A 42 24.291 2.631 -0.436 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.663 3.249 -1.951 1.00 0.00 H new ATOM 608 N PRO A 43 25.497 4.950 -2.391 1.00 0.00 N ATOM 609 CA PRO A 43 26.696 5.707 -2.765 1.00 0.00 C ATOM 610 C PRO A 43 26.880 6.959 -1.913 1.00 0.00 C ATOM 611 O PRO A 43 27.901 7.640 -2.007 1.00 0.00 O ATOM 612 CB PRO A 43 26.434 6.087 -4.224 1.00 0.00 C ATOM 613 CG PRO A 43 24.950 6.089 -4.355 1.00 0.00 C ATOM 614 CD PRO A 43 24.451 5.019 -3.425 1.00 0.00 C ATOM 0 HA PRO A 43 27.607 5.127 -2.618 1.00 0.00 H new ATOM 0 HB2 PRO A 43 26.853 7.065 -4.460 1.00 0.00 H new ATOM 0 HB3 PRO A 43 26.891 5.371 -4.908 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.536 7.062 -4.089 1.00 0.00 H new ATOM 0 HG3 PRO A 43 24.649 5.885 -5.382 1.00 0.00 H new ATOM 0 HD2 PRO A 43 23.481 5.277 -2.999 1.00 0.00 H new ATOM 0 HD3 PRO A 43 24.330 4.065 -3.938 1.00 0.00 H new ATOM 622 N SER A 44 25.885 7.255 -1.083 1.00 0.00 N ATOM 623 CA SER A 44 25.937 8.428 -0.217 1.00 0.00 C ATOM 624 C SER A 44 27.190 8.406 0.653 1.00 0.00 C ATOM 625 O SER A 44 27.987 9.344 0.637 1.00 0.00 O ATOM 626 CB SER A 44 24.690 8.490 0.667 1.00 0.00 C ATOM 627 OG SER A 44 23.509 8.376 -0.108 1.00 0.00 O ATOM 0 H SER A 44 25.034 6.700 -0.992 1.00 0.00 H new ATOM 0 HA SER A 44 25.971 9.315 -0.849 1.00 0.00 H new ATOM 0 HB2 SER A 44 24.723 7.688 1.405 1.00 0.00 H new ATOM 0 HB3 SER A 44 24.678 9.430 1.218 1.00 0.00 H new ATOM 0 HG SER A 44 23.261 7.431 -0.190 1.00 0.00 H new ATOM 633 N SER A 45 27.358 7.328 1.412 1.00 0.00 N ATOM 634 CA SER A 45 28.511 7.184 2.292 1.00 0.00 C ATOM 635 C SER A 45 29.636 6.425 1.594 1.00 0.00 C ATOM 636 O SER A 45 29.842 5.237 1.837 1.00 0.00 O ATOM 637 CB SER A 45 28.112 6.457 3.578 1.00 0.00 C ATOM 638 OG SER A 45 29.214 6.338 4.460 1.00 0.00 O ATOM 0 H SER A 45 26.709 6.541 1.435 1.00 0.00 H new ATOM 0 HA SER A 45 28.870 8.182 2.544 1.00 0.00 H new ATOM 0 HB2 SER A 45 27.305 7.000 4.071 1.00 0.00 H new ATOM 0 HB3 SER A 45 27.728 5.466 3.335 1.00 0.00 H new ATOM 0 HG SER A 45 28.932 5.871 5.274 1.00 0.00 H new ATOM 644 N GLY A 46 30.361 7.122 0.724 1.00 0.00 N ATOM 645 CA GLY A 46 31.455 6.498 0.003 1.00 0.00 C ATOM 646 C GLY A 46 31.177 5.046 -0.331 1.00 0.00 C ATOM 647 O GLY A 46 31.006 4.724 -1.506 1.00 0.00 O ATOM 0 H GLY A 46 30.210 8.107 0.506 1.00 0.00 H new ATOM 0 HA2 GLY A 46 31.640 7.050 -0.918 1.00 0.00 H new ATOM 0 HA3 GLY A 46 32.364 6.562 0.602 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 4.950 0.075 -1.297 1.00 0.00 ZN